Free energy calculations of the interactions of c-Jun-based synthetic peptides with the c-Fos protein

The c-Fos–c-Jun complex forms the activator protein 1 transcription factor, a therapeutic target in the treatment of cancer. Various synthetic peptides have been designed to try to selectively disrupt the interaction between c-Fos and c-Jun at its leucine zipper domain. To evaluate the binding affinity between these synthetic peptides and c-Fos, polarizable and nonpolarizable molecular dynamics (MD) simulations were conducted, and the resulting conformations were analyzed using the molecular mechanics generalized Born surface area (MM/GBSA) method to compute free energies of binding. In contrast to empirical and semiempirical approaches, the estimation of free energies of binding using a combination of MD simulations and the MM/GBSA approach takes into account dynamical properties such as conformational changes, as well as solvation effects and hydrophobic and hydrophilic interactions. The predicted binding affinities of the series of c-Jun-based peptides targeting the c-Fos peptide show good correlation with experimental melting temperatures. This provides the basis for the rational design of peptides based on internal, van der Waals, and electrostatic interactions.

Assessment of SET Logic Robustness Through Noise Margin Modeling

A compact model for noise margin (NM) of single-electron transistor (SET) logic is developed, which is a function of device capacitances and background charge (zeta). Noise margin is, then, used as a metric to evaluate the robustness of SET logic against background charge, temperature, and variation of SET gate and tunnel junction capacitances (CG and CT). It is shown that choosing alpha=CT/CG=1/3 maximizes the NM. An estimate of the maximum tolerable zeta is shown to be equal to plusmn0.03 e. Finally, the effect of mismatch in device parameters on the NM is studied through exhaustive simulations, which indicates that a isin [0.3, 0.4] provides maximum robustness. It is also observed that mismatch can have a significant impact on static power dissipation.

How pantothenol intervenes in Coenzyme-A biosynthesis of Mycobacterium tuberculosis

Coenzyme A is an indispensable cofactor for all organisms and holds a central position in a number of pathways. Prokaryotic enzymes involved in the synthesis of CoA are quite different from their mammalian counterparts; hence, they are good targets for the development of antimicrobials to treat many diseases. There are antimicrobials that act by inhibiting CoA biosynthesis. It has been suggested that pantothenol exhibits antibacterial activity by competitively inhibiting pantothenate kinase, a key regulatory enzyme for CoA synthesis. Contrary to these suggestions, in this paper, we demonstrate that pantothenol acts as a substrate for Mycobacterium tuberculosis and Escherichia coli pantothenate kinases. The product, 4'-phosphopantothenol, thus formed inhibits competitively the utilization of 4'-phosphopantothenate by CoaBC. Thus, it is the failure of CoaBC to utilize 4'-phosphopantothenol as a substrate that accounts for the bactericidal activity of pantothenol. (C) 2007 Elsevier Inc. All rights reserved.

A kinetic study of liquid-phase catalytic oxidation of styrene to benzaldehyde with Wilkinson complex

Liquid-phase homogeneous catalytic oxidation of styrene with Wilkinson complex by molecular oxygen in toluene medium gave selectively benzaldehyde and formaldehyde as the primary products. Higher temperatures and styrene conversions eventually led to acid formation due to co-oxidation of aldehyde.A reaction induction period and an initiation period, typical of free-radical reactions, characterized the oxidation process. The effects of temperature and catalyst and styrene concentrations on the conversion of styrene to benzaldehyde and acid formation have been studied. The optimum reaction parameters have been determined as a styrene-to-solvent mole ratio of 0.5, a catalyst-to-styrene mole ratio of 5.0 X lo4, and a reaction temperature of 75 "C. A reaction scheme based upon free-radical mechanism yielded a pseudo-first-order model which agreed well with the observed kinetic data in the absence of co-oxidation of aldehyde. A second-order model was found to fit the experimental data better in the case of aldehyde conversion to acid.

Structure of (4-chloro-2-methylphenoxy) acetamide

C9H10ClNO2, Mol · wt = 199.69, monoclinic, C2/c, Z = 8, a = 15.782(2) Å, b = 3.958(1) Å, c = 29.448(2) Å, β = 92.08°, ν = 1838.35 Å3, ϱc = 1.443 g cm−3, ϱ0 = 1.438(2) g cm−3. The structure of (4-chloro-2-methylphenoxy) acetamide (2M4ClPA) was determined by direct methods and refined by full-matrix least-squares methods to R = 0.079. The molecules dimerize about a centre of symmetry and the N – H⋯O distance is = 2.909(3) Å.

Molecular structure of Lantadene-B&C, triterpenoids ofantana camara, red variety: Lantadene-B, 22β-angeloyloxy-3-oxoolean-12-en-28-oic acid; Lantadene-C, 22 β-(S)-2′-methyl butanoyloxy-3-oxoolean-12-en-28-oic acid

(I)Lantadene-B: C35H52O5,M r =552.80, MonoclinicC2,a=25.65(1),b=6.819(9),c=18.75(1) Å,beta=100.61(9),V=3223(5) Å3,Z=4,D x =1.14 g cm–3 CuKagr (lambda=1.5418A),mgr=5.5 cm–1,F(000)=1208,R=0.118,wR=0.132 for 1527 observed reflections withF o ge2sgr(F o ). (II)Lantadene-C: C35H54O5·CH3OH,Mr=586.85, Monoclinic,P21,a=9.822(3),b=10.909(3),c=16.120(8)Å,beta=99.82(4),V=1702(1)Å3,Z=2,D x =1.145 g cm–3, MoKagr (lambda=0.7107Å), mgr=0.708 cm–1 F(000)=644,R=0.098, wR=0.094 for 1073 observed reflections. The rings A, B, C, D, and E aretrans, trans, trans, cis fused and are in chair, chair, sofa, half-chair, chair conformations, respectively, in both the structures. In the unit cell the molecules are stabilized by O-HctdotO hydrogen bonds in both the structures, however an additional C-HctdotO interaction is observed in the case of Lantadene-C.

Small strong epsilon nets

Let P be a set of n points in R-d. A point x is said to be a centerpoint of P if x is contained in every convex object that contains more than dn/d+1 points of P. We call a point x a strong centerpoint for a family of objects C if x is an element of P is contained in every object C is an element of C that contains more than a constant fraction of points of P. A strong centerpoint does not exist even for halfspaces in R-2. We prove that a strong centerpoint exists for axis-parallel boxes in Rd and give exact bounds. We then extend this to small strong epsilon-nets in the plane. Let epsilon(S)(i) represent the smallest real number in 0, 1] such that there exists an epsilon(S)(i)-net of size i with respect to S. We prove upper and lower bounds for epsilon(S)(i) where S is the family of axis-parallel rectangles, halfspaces and disks. (C) 2014 Elsevier B.V. All rights reserved.

Factors affecting distribution of fish within a tidally drained mangrove forest in the Andaman and Nicobar Islands, India

Mangrove forests in meso-tidal areas are completely drained during low tides, forming only temporary habitats for fish. We hypothesised that in such temporary habitats, where stranding risks are high, distance from tidal creeks that provided access to inundated areas during receding tides would be the primary determinant of fish distribution. Factors such as depth, root density and shade were hypothesised to have secondary effects. We tested these hypotheses in a tidally drained mangrove patch in the Andaman Islands, India. Using stake nets, we measured fish abundance and species richness relative to distance from creeks, root density/m(2), shade, water depth and size (total length) of fish. We also predicted that larger fish (including potential predators) would be closer to creeks, as they faced a greater chance of mortality if stranded. Thus we conducted tethering trials to examine if predation would be greater close to the creeks. Generalised linear mixed effects models showed that fish abundance was negatively influenced by increasing creek distance interacting with fish size and positively influenced by depth. Quantile regression analysis showed that species richness was limited by increasing creek distance. Proportion of predation was greatest close to the creeks (0-25 m) and declined with increasing distance. Abundance was also low very close to the creeks, suggesting that close to the creeks predation pressure may be an important determinant of fish abundance. The overall pattern however indicates that access to permanently inundated areas, may be an important determinant of fish distribution in tidally drained mangrove forests.

Experimental Study of the Earthquake Recurrence Period and the Trend of Post-Seismic Development

In order to study the earthquake recurrence and the characteristics of earthquake series, rupture tests of rock samples and plexiglass samples were made. On rock samples, a number of acoustic emission (AE) and strain measuring points were deployed; the load was one side direct shear. The variation characteristics of AE and strain at different detecting points around the extra large fracture were observed and studied. On plexiglass samples, a series of inclined cracks were prefabricated by a small-scale compressive testing machine. The samples were then loaded on a shockproof platen, when the samples were loaded, the stress intensity factor (SIF) was determined by the laser interferometric technique and shadow optical method of caustics. The fracture conditions such as material toughness around the extra large fracture were also studied. From those experimental results and the theory of fracture mechanics, the earthquake recurrence period and the trend of post-seismic development were studied.

Evaluación agronómica y uso eficiente de nitrógeno en dieciseis lineas de sorgo (Sorghum bicolor L. Moench) con dos niveles de fertilización nitrogenada en el municipio de Tisma, Masaya

El presente estudio se realizó en época de postrera del 2004 en la finca Las Esquinas ubicada en el municipio de Tisma, departamento de Masaya, con coordenad as 11°53'7" latitud norte y 86°12'9" longitud oeste a una altura de 56 msnm. Se evaluaron 15 líneas de sorgo y una variedad local (Pinolero) como testigo, con dos niveles de fertilización nitrogenado de 0 y 37 kg N ha ? ¹ . Se utilizó un diseño en bloques com pletos al azar (BCA), con arreglos en parcelas divididas con tres replicas. Los resultados reflejan que todas las variables evaluadas presentaron diferencias altamente significativas entre los tratamientos y de igual manera para la interacción. Los mayore s rendi mientos de grano en la interacción de líneas por niveles de nitrógeno se presentaron cuando se aplicó los 37 kg N ha ̄ ¹ al suelo, sobresaliendo la línea ICSVLM - 93075 con 6,418 kg ha ̄ ¹, mientras que en la producción de biomasa sobresalió ICSVLM - 90520 con 7,909 kg ha ̄ ¹. El análisis de uso eficiente de nitrógeno, demostró que existió efecto positivo en el incremento del rendimiento de las líneas de sorgo, con la aplicación de nitrógeno, destacándose ICSVLM - 93075 con 3,410 kg ha ̄ ¹ con respecto al nivel de 0 k g N ha ̄ ¹, en cuanto al incremento por kg N aplicado a las líneas, se obtuvo por ICSVLM - 93075, con 92.16 kg ha ̄ ¹ al obtener la mayor producción de granos y la mejor eficiencia de uso del N por la biomasa lo realiza la línea ICSVLM - 89524 con 108.29 kg de bi omasa ha ̄ ¹ y en el grano lo presenta la línea ICSVLM - 92512 con 62.49 kg de grano ha ̄ ¹.

Synchronous chaos in the coupled system of two logistic maps

Synchronous chaos is investigated in the coupled system of two Logistic maps. Although the diffusive coupling admits all synchronized motions, the stabilities of their configurations are dependent on the transverse Lyapunov exponents while independent of the longitudinal Lyapunov exponents. It is shown that synchronous chaos is structurally stable with respect to the system parameters. The mean motion is the pseudo-orbit of an individual local map so that its dynamics can be described by the local map. (C) 2004 Elsevier Ltd. All rights reserved.

Desdobramentos da Lei do Gás

Consultoria Legislativa - Área XII - Recursos Minerais, Hídricos e Energéticos. Trata da Lei nº 11.909, de 4 de março de 2009, a chamada Lei do Gás, e de seus dispositivos que carecem de regulamentação, bem como de possíveis desdobramentos do referido diploma legal.